Abstract
The equilibrium geometric parameters, enthalpies of formation of molecular and radical species, and dissociation energies of the C-N bond at 0 and 298 K were determined by the B3LYP density functional method for nitroethane, fluoronitroethanes, chloronitroethanes, and mixed fluorochloronitroethanes. Trends in variation of the geometric and electronic parameters of the molecules, enthalpies of formation, and dissociation energies were discussed.
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Translated from Zhurnal Obshchei Khimii, Vol. 74, No. 11, 2004, pp. 1835–1841.
Original Russian Text Copyright © 2004 by Khrapkovskii, Chachkov, Shamov.
For communication I, see [1].
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Khrapkovskii, G.M., Chachkov, D.V. & Shamov, A.G. Influence of molecular structure on the C-N bond strength in the nitroalkane series: II. Nitroethane, fluoronitroethanes, chloronitroethanes, and fluorochloronitroethanes. Russ J Gen Chem 74, 1708–1713 (2004). https://doi.org/10.1007/s11176-005-0087-3
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DOI: https://doi.org/10.1007/s11176-005-0087-3